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| Distribution |
Debian testing |
| Abteilung |
gnome |
| Quelle |
ghemical |
| Version |
2.99.2-1 |
| Maintainer |
Debichem Team <debichem-devel@lists.alioth.debian.org>
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| Beschreibung |
Ghemical is a computational chemistry software package written in C++.
It has a graphical user interface and it supports both quantum-
mechanics (semi-empirical) models and molecular mechanics models.
Geometry optimization, molecular dynamics and a large set of
visualization tools using OpenGL are currently available.
.
Ghemical relies on external code to provide the quantum-mechanical
calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come
from the MOPAC7 package (Public Domain), and are included in the
package. The MPQC package is used to provide ab initio methods: the
methods based on Hartree-Fock theory are currently supported with
basis sets ranging from STO-3G to 6-31G**.
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| Abhängig von | libatk1.0-0 (>= 1.20.0), libc6 (>= 2.2.5), libcairo2 (>= 1.2.4), libfontconfig1 (>= 2.4.0), libfreetype6 (>= 2.2.1), libgcc1 (>= 1:4.1.1), libgfortran3 (>= 4.3), libghemical5, libglade2-0 (>= 1:2.6.1), libglib2.0-0 (>= 2.18.0), libgtk2.0-0 (>= 2.8.0), libgtkglext1, libice6 (>= 1:1.0.0), libmopac7-1gf, liboglappth2, libopenbabel3, libpango1.0-0 (>= 1.14.0), libsc7, libsm6, libstdc++6 (>= 4.2.1), libx11-6, libxml2 (>= 2.6.27), libxmu6, libxt6, mpqc, libatlas3gf-base | libblas.so.3gf | libblas3gf, libgl1 | libgl1-mesa-glx, libglu1 | libglu1-mesa, libatlas3gf-base | liblapack.so.3gf | liblapack3gf |
| Offizielle Seiten |
Paket
Entwicklerinformationen
Bugs (Binärpaket)
Bugs (Quellpaket) |
| Download |
amd64 |
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